Drug Discovery

Drug discovery is the task of applying machine learning to discover new candidate drugs.

( Image credit: A Turing Test for Molecular Generators )

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 401–450 of 1337 papers

Title	Date	Tasks	Status
Accelerating drug discovery with Artificial: a whole-lab orchestration and scheduling system for self-driving labs	Apr 1, 2025	Decision MakingDrug Discovery	—Unverified
PharmAgents: Building a Virtual Pharma with Large Language Model Agents	Mar 28, 2025	Drug DiscoveryLanguage Modeling	—Unverified
AugWard: Augmentation-Aware Representation Learning for Accurate Graph Classification	Mar 27, 2025	DiversityDrug Discovery	CodeCode Available
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design	Mar 26, 2025	Drug DesignDrug Discovery	—Unverified
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions	Mar 26, 2025	Computational EfficiencyDrug Design	—Unverified
Extracting Interpretable Logic Rules from Graph Neural Networks	Mar 25, 2025	Drug DesignDrug Discovery	—Unverified
GLADMamba: Unsupervised Graph-Level Anomaly Detection Powered by Selective State Space Model	Mar 23, 2025	Anomaly DetectionDrug Discovery	CodeCode Available
A Study on Neuro-Symbolic Artificial Intelligence: Healthcare Perspectives	Mar 23, 2025	BenchmarkingCommon Sense Reasoning	—Unverified
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products	Mar 22, 2025	Contrastive LearningDrug Discovery	CodeCode Available
An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation	Mar 21, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Preferential Multi-Objective Bayesian Optimization for Drug Discovery	Mar 21, 2025	Bayesian OptimizationDrug Discovery	—Unverified
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation	Mar 20, 2025	Drug DiscoveryProperty Prediction	—Unverified
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction	Mar 20, 2025	Drug Discovery	CodeCode Available
Advances in Protein Representation Learning: Methods, Applications, and Future Directions	Mar 20, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling	Mar 19, 2025	3D Molecule GenerationDrug Discovery	—Unverified
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices	Mar 18, 2025	Drug DesignDrug Discovery	—Unverified
Sequence Analysis Using the Bezier Curve	Mar 18, 2025	Drug Discovery	—Unverified
AI-Powered Prediction of Nanoparticle Pharmacokinetics: A Multi-View Learning Approach	Mar 18, 2025	Drug DiscoveryEnsemble Learning	—Unverified
Optimal compound downselection to promote diversity and parallel chemistry	Mar 17, 2025	Decision MakingDiversity	—Unverified
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation	Mar 17, 2025	Drug Discoveryreinforcement-learning	—Unverified
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity	Mar 16, 2025	Drug DesignDrug Discovery	—Unverified
Spline refinement with differentiable rendering	Mar 15, 2025	Drug Discovery	CodeCode Available
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling	Mar 13, 2025	Drug DiscoveryRepresentation Learning	—Unverified
SCOPE-DTI: Semi-Inductive Dataset Construction and Framework Optimization for Practical Usability Enhancement in Deep Learning-Based Drug Target Interaction Prediction	Mar 12, 2025	DiversityDrug Discovery	CodeCode Available
POINT: a web-based platform for pharmacological investigation enhanced by multi-omics networks and knowledge graphs	Mar 10, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
Backdoor Attacks on Discrete Graph Diffusion Models	Mar 8, 2025	Drug DiscoveryGraph Generation	—Unverified
Mol-CADiff: Causality-Aware Autoregressive Diffusion for Molecule Generation	Mar 7, 2025	Drug Discoveryvalid	—Unverified
Hierarchical Functional Group Ranking via IUPAC Name Analysis for Drug Discovery: A Case Study on TDP1 Inhibitors	Mar 7, 2025	Drug Discovery	—Unverified
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery	Mar 6, 2025	DenoisingDrug Discovery	—Unverified
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows	Mar 6, 2025	Drug DesignDrug Discovery	—Unverified
A Morse Transform for Drug Discovery	Mar 6, 2025	Drug Discovery	—Unverified
TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology	Mar 5, 2025	Drug Discovery	—Unverified
Quantum Non-Linear Bandit Optimization	Mar 4, 2025	Drug Discovery	—Unverified
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models	Mar 3, 2025	Drug DesignDrug Discovery	—Unverified
Applying computational protein design to therapeutic antibody discovery -- current state and perspectives	Mar 2, 2025	Drug DiscoveryProtein Design	—Unverified
Performance Heterogeneity in Graph Neural Networks: Lessons for Architecture Design and Preprocessing	Mar 1, 2025	Drug DiscoveryGraph Classification	—Unverified
Integrating convolutional layers and biformer network with forward-forward and backpropagation training	Feb 28, 2025	Computational chemistryDrug Discovery	CodeCode Available
ChatMol: A Versatile Molecule Designer Based on the Numerically Enhanced Large Language Model	Feb 27, 2025	Bayesian OptimizationDrug Discovery	—Unverified
ADAGE: Active Defenses Against GNN Extraction	Feb 27, 2025	DiversityDrug Discovery	—Unverified
KEDRec-LM: A Knowledge-distilled Explainable Drug Recommendation Large Language Model	Feb 27, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
PhenoProfiler: Advancing Phenotypic Learning for Image-based Drug Discovery	Feb 26, 2025	Drug DiscoveryRepresentation Learning	—Unverified
MuCoS: Efficient Drug-Target Prediction through Multi-Context-Aware Sampling	Feb 25, 2025	Drug DiscoveryPrediction	—Unverified
Quantum Machine Learning in Precision Medicine and Drug Discovery -- A Game Changer for Tailored Treatments?	Feb 25, 2025	Automated Theorem ProvingDrug Discovery	—Unverified
Characterizing the Conformational States of G Protein Coupled Receptors Generated with AlphaFold	Feb 24, 2025	Drug Discovery	CodeCode Available
Applications of Large Models in Medicine	Feb 24, 2025	DiagnosticDisease Prediction	—Unverified
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker Generation	Feb 24, 2025	DiversityDrug Discovery	—Unverified
Auxiliary Discrminator Sequence Generative Adversarial Networks (ADSeqGAN) for Few Sample Molecule Generation	Feb 23, 2025	DiversityDrug Discovery	CodeCode Available
RAG-Enhanced Collaborative LLM Agents for Drug Discovery	Feb 22, 2025	Drug DiscoveryRAG	—Unverified
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction	Feb 22, 2025	AutoMLComputational chemistry	—Unverified
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review	Feb 21, 2025	Drug DiscoveryPrediction	—Unverified

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All datasets QM9 Tox21 BACE HIV dataset MUV ToxCast BBBP BindingDB clintox DAVIS-DTA KIBA LIT-PCBA(ALDH1)

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	Molecular Graph Convolutions	Error ratio	2.59	—	Unverified
2	Gated Graph Sequence NN	Error ratio	1.36	—	Unverified
3	MPNNs	Error ratio	0.68	—	Unverified
4	DeepMoleNet	Error ratio	0.53	—	Unverified
5	DimeNet	Error ratio	0.44	—	Unverified
6	PaiNN	Error ratio	0.41	—	Unverified
7	DimeNet++	Error ratio	0.41	—	Unverified
8	ComENet	Error ratio	0.4	—	Unverified
9	SphereNet	Error ratio	0.39	—	Unverified
10	MXMNet	Error ratio	0.38	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.96	—	Unverified
2	TrimNet + Perforated Backpropagation	AUC	0.89	—	Unverified
3	SSVAE with multiple SMILES	AUC	0.87	—	Unverified
4	Ensemble predictor	AUC	0.86	—	Unverified
5	TrimNet	AUC	0.86	—	Unverified
6	GraphConv + dummy super node	AUC	0.85	—	Unverified
7	GraphConv	AUC	0.85	—	Unverified
8	SNN (SELU Network)	AUC	0.85	—	Unverified
9	ContextPred	AUC	0.78	—	Unverified
10	GIT-Mol(G+S)	AUC	0.76	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.88	—	Unverified
2	Ensemble locally constant network	AUC	0.87	—	Unverified
3	ProtoW-L2	AUC	0.87	—	Unverified
4	elEmBERT-V1	AUC	0.86	—	Unverified
5	ContextPred	AUC	0.85	—	Unverified
6	GIT-Mol(G+S)	AUC	0.81	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node + focal loss	AUC	0.85	—	Unverified
2	GraphConv	AUC	0.82	—	Unverified
3	TrimNet	AUC	0.8	—	Unverified
4	ContextPred	AUC	0.8	—	Unverified
5	RNN-DFS	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.85	—	Unverified
2	GraphConv + dummy super node	AUC	0.85	—	Unverified
3	GraphConv	AUC	0.84	—	Unverified
4	ContextPred	AUC	0.81	—	Unverified
5	RNN-DFS	AUC	0.65	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.78	—	Unverified
2	GraphConv + dummy super node	AUC	0.77	—	Unverified
3	GraphConv	AUC	0.75	—	Unverified
4	GIT-Mol(G+S)	AUC	0.67	—	Unverified
5	ContextPred	AUC	0.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	ProtoW-L2	AUC	0.92	—	Unverified
2	elEmBERT-V1	AUC	0.91	—	Unverified
3	GIT-Mol(G+S)	AUC	0.74	—	Unverified
4	ContextPred	AUC	0.69	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	AttentionSiteDTI	AUC	0.97	—	Unverified
2	GLAM	AUC	0.95	—	Unverified
3	TransformerCPI	AUC	0.94	—	Unverified
4	DGraphDTA	AUC	0.92	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BiLSTM	AUC	0.97	—	Unverified
2	TrimNet	AUC	0.95	—	Unverified
3	GIT-Mol(G+S)	AUC	0.88	—	Unverified
4	ContextPred	AUC	0.73	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.88	—	Unverified
3	DeepDTA	CI	0.87	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.87	—	Unverified
3	DeepDTA	CI	0.86	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.81	—	Unverified
2	GLAM	AUC	0.76	—	Unverified
3	TransformerCPI	AUC	0.69	—	Unverified
4	DGraphDTA	AUC	0.68	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.75	—	Unverified
2	GLAM	AUC	0.71	—	Unverified
3	TransformerCPI	AUC	0.65	—	Unverified
4	DGraphDTA	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.74	—	Unverified
2	GLAM	AUC	0.73	—	Unverified
3	TransformerCPI	AUC	0.68	—	Unverified
4	DGraphDTA	AUC	0.67	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.78	—	Unverified
2	Ensemble locally constant networks	AUC	0.69	—	Unverified
3	GIT-Mol(G+S)	AUC	0.63	—	Unverified
4	ContextPred	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.67	—	Unverified
2	TransformerCPI	AUC	0.62	—	Unverified
3	DGraphDTA	AUC	0.61	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DeepDTA	Pearson Correlation	0.85	—	Unverified
2	DeepAffinity	Pearson Correlation	0.84	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node	AUC	0.87	—	Unverified
2	GraphConv	AUC	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.89	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.93	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.19	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Multi-input Neural network with Attention	AUC	0.91	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.59	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	1.32	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.6	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Ensemble locally constant networks	RMSE	1.22	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.48	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.74	—	Unverified